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915919-65-2 molecular structure
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2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

ChemBase ID: 306728
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
N1c2c(C(C1=O)CC(=O)O)c(ccc2C)C
Canonical SMILES:
OC(=O)CC1C(=O)Nc2c1c(C)ccc2C
InChI:
InChI=1S/C12H13NO3/c1-6-3-4-7(2)11-10(6)8(5-9(14)15)12(16)13-11/h3-4,8H,5H2,1-2H3,(H,13,16)(H,14,15)
InChIKey:
SOSVVLLFFNVGFR-UHFFFAOYSA-N

Cite this record

CBID:306728 http://www.chembase.cn/molecule-306728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
IUPAC Traditional name
(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetic acid
Synonyms
(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
CAS Number
915919-65-2
MDL Number
MFCD08059749

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5403207  LogD (pH = 7.4) -1.1978313 
Log P 1.7662061  Molar Refractivity 60.5082 cm3
Polarizability 22.228134 Å3 Polar Surface Area 66.4 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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